LAMMPS (24 Dec 2020)
  using 1 OpenMP thread(s) per MPI task

units metal
boundary p p p
read_data vacancy.data
Reading data file ...
  orthogonal box = (0.0000000 0.0000000 0.0000000) to (8.0711250 8.0711250 8.0711250)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  31 atoms
  read_data CPU = 0.002 seconds

pair_style agni
pair_coeff * * Al_jpc.agni Al
Reading agni potential file Al_jpc.agni with DATE: 2017-02-24
WARNING: Ignoring unknown tag 'Rs' in AGNI potential file. (src/USER-MISC/pair_agni.cpp:440)
WARNING: Ignoring unknown tag 'neighbors' in AGNI potential file. (src/USER-MISC/pair_agni.cpp:440)
WARNING: Ignoring unknown tag 'lambda' in AGNI potential file. (src/USER-MISC/pair_agni.cpp:440)
neighbor 0.3 bin
neigh_modify delay 2 check yes


timestep 0.0005
velocity all create 1000 12345
fix 1 all nvt temp 900 900 200
fix 5 all momentum 1 linear 1 1 1


thermo 100
thermo_style custom step ke etotal temp

dump MyDump all custom 250 dump.atoms id type x y z vx vy vz fx fy fz

run 1000
Neighbor list info ...
  update every 1 steps, delay 2 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.3
  ghost atom cutoff = 8.3
  binsize = 4.15, bins = 2 2 2
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair agni, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.241 | 4.241 | 4.241 Mbytes
Step KinEng TotEng Temp 
       0    3.8778043    3.8778043         1000 
     100    2.9986261    2.9986261    773.27936 
     200    3.6860313    3.6860313    950.54598 
     300    3.8133153    3.8133153     983.3697 
     400    3.7330285    3.7330285     962.6655 
     500    3.5875467    3.5875467    925.14897 
     600     3.533152     3.533152    911.12178 
     700    2.6509457    2.6509457    683.62028 
     800     3.376349     3.376349    870.68576 
     900    3.9036736    3.9036736    1006.6711 
    1000    3.0884833    3.0884833    796.45156 
Loop time of 2.92678 on 1 procs for 1000 steps with 31 atoms

Performance: 14.760 ns/day, 1.626 hours/ns, 341.673 timesteps/s
97.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.9144     | 2.9144     | 2.9144     |   0.0 | 99.58
Neigh   | 0.0068263  | 0.0068263  | 0.0068263  |   0.0 |  0.23
Comm    | 0.0029868  | 0.0029868  | 0.0029868  |   0.0 |  0.10
Output  | 0.00050202 | 0.00050202 | 0.00050202 |   0.0 |  0.02
Modify  | 0.0013382  | 0.0013382  | 0.0013382  |   0.0 |  0.05
Other   |            | 0.0007672  |            |       |  0.03

Nlocal:        31.0000 ave          31 max          31 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        869.000 ave         869 max         869 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      4360.00 ave        4360 max        4360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4360
Ave neighs/atom = 140.64516
Neighbor list builds = 53
Dangerous builds = 0

Please see the log.cite file for references relevant to this simulation

Total wall time: 0:00:02
